Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3

The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on the confinement of optical phonons in artificial systems based on III-V nitrides, grown in periodic and quasiperiodic forms. The second part of this work describes the Ab initio calculations which were carried out to obtain the optoeletronic properties of Calcium Oxide (CaO) and Calcium Carbonate (CaCO3) crystals. For periodic and quasi-periodic superlattices, we present some dynamical properties related to confined optical phonons (bulk and surface), obtained through simple theories, such as the dielectric continuous model, and using techniques such as the transfer-matrix method. The localization character of confined optical phonon modes, the magnitude of the bands in the spectrum and the power laws of these structures are presented as functions of the generation number of sequence. The ab initio calculations have been carried out using the CASTEP software (Cambridge Total Sequential Energy Package), and they were based on ultrasoft-like pseudopotentials and Density Functional Theory (DFT). Two di®erent geometry optimizations have been e®ectuated for CaO crystals and CaCO3 polymorphs, according to LDA (local density approximation) and GGA (generalized gradient approximation) approaches, determining several properties, e. g. lattice parameters, bond length, electrons density, energy band structures, electrons density of states, e®ective masses and optical properties, such as dielectric constant, absorption, re°ectivity, conductivity and refractive index. Those results were employed to investigate the confinement of excitons in spherical Si@CaCO3 and CaCO3@SiO2 quantum dots and in calcium carbonate nanoparticles, and were also employed in investigations of the photoluminescence spectra of CaCO3 crystal

Gravitomagnetismo e o teste da sonda gravidade B

The so-called gravitomagnetic field arised as an old conjecture that currents of matter (no charges) would produce gravitational effects similar to those produced by electric currents in electromagnetism. Hans Thirring in 1918, using the weak field approximation to the Einsteins field equations, deduced that a slowly rotating massive shell drags the inertial frames in the direction of its rotation. In the same year, Joseph Lense applied to astronomy the calculations of Thirring. Later, that effect came to be known as the Lense- Thirring effect. Along with the de Sitter effect, those phenomena were recently tested by a gyroscope in orbit around the Earth, as proposed by George E. Pugh in 1959 and Leonard I. Schiff in 1960. In this dissertation, we study the gravitational effects associated with the rotation of massive bodies in the light of the Einsteins General Theory of Relativity. With that finality, we develop the weak field approximation to General Relativity and obtain the various associated gravitational effects: gravitomagnetic time-delay, de Sitter effect (geodesic precession) and the Lense-Thirring effect (drag of inertial frames). We discus the measures of the Lense-Thirring effect done by LAGEOS Satellite (Laser Geodynamics Satellite) and the Gravity Probe B - GPB - mission. The GPB satellite was launched into orbit around the Earth at an altitude of 642 km by NASA in 2004. Results presented in May 2011 clearly show the existence of the Lense-Thirring effect- a drag of inertial frames of 37:2 7:2 mas/year (mas = milliarcsec)- and de Sitter effect - a geodesic precession of 6; 601:8 18:3 mas/year- measured with an accuracy of 19 % and of 0.28 % respectively (1 mas = 4:84810��9 radian). These results are in a good agreement with the General Relativity predictions of 41 mas/year for the Lense-Thirring effect and 6,606.1 mas/year for the de Sitter effect.